2-butan-2-yl-5-hydroxyisoindole-1,3-dione

C12H13NO3 — CID 130033227

IUPAC2-butan-2-yl-5-hydroxyisoindole-1,3-dione
SMILESCCC(C)N1C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/C12H13NO3/c1-3-7(2)13-11(15)9-5-4-8(14)6-10(9)12(13)16/h4-7,14H,3H2,1-2H3
InChIKeyRMZVXHMCUGOYMU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.79
Rot. Bonds2

About 2-butan-2-yl-5-hydroxyisoindole-1,3-dione

2-butan-2-yl-5-hydroxyisoindole-1,3-dione (PubChem CID 130033227) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-butan-2-yl-5-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-butan-2-yl-5-hydroxyisoindole-1,3-dione
PubChem CID130033227
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-butan-2-yl-5-hydroxyisoindole-1,3-dione
SMILESCCC(C)N1C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/C12H13NO3/c1-3-7(2)13-11(15)9-5-4-8(14)6-10(9)12(13)16/h4-7,14H,3H2,1-2H3
InChIKeyRMZVXHMCUGOYMU-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-butan-2-yl-5-hydroxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-hydroxyisoindole-1,3-dione?
The IUPAC name of 2-butan-2-yl-5-hydroxyisoindole-1,3-dione (CID 130033227) is 2-butan-2-yl-5-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-butan-2-yl-5-hydroxyisoindole-1,3-dione?
The canonical SMILES for 2-butan-2-yl-5-hydroxyisoindole-1,3-dione is CCC(C)N1C(=O)c2ccc(O)cc2C1=O.
What is the InChIKey of 2-butan-2-yl-5-hydroxyisoindole-1,3-dione?
The InChIKey is RMZVXHMCUGOYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-7(2)13-11(15)9-5-4-8(14)6-10(9)12(13)16/h4-7,14H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-hydroxyisoindole-1,3-dione?
2-butan-2-yl-5-hydroxyisoindole-1,3-dione has a molecular weight of 219.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 130033227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).